5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine

C29H40F4N2 — CID 70027609

IUPAC5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(/C(F)=C(/F)CCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C29H40F4N2/c1-3-5-7-9-10-11-13-14-16-22-20-34-29(35-21-22)24-19-18-23(27(32)28(24)33)26(31)25(30)17-15-12-8-6-4-2/h18-21H,3-17H2,1-2H3/b26-25-
InChIKeyJRWMRPBORZJTNV-QPLCGJKRSA-N
MW492.65 g/mol
LogP10.07
Rot. Bonds17

About 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine

5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine (PubChem CID 70027609) has the molecular formula C29H40F4N2 and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine
PubChem CID70027609
Molecular FormulaC29H40F4N2
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(/C(F)=C(/F)CCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C29H40F4N2/c1-3-5-7-9-10-11-13-14-16-22-20-34-29(35-21-22)24-19-18-23(27(32)28(24)33)26(31)25(30)17-15-12-8-6-4-2/h18-21H,3-17H2,1-2H3/b26-25-
InChIKeyJRWMRPBORZJTNV-QPLCGJKRSA-N
XLogP10.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
2-[4-(4-butyl-2,3-difluorophenyl)phenyl]-5-heptylpyrimidine
CID 19103459
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
1-[2-(5-decylpyrimidin-2-yl)phenyl]nonan-1-one
CID 19380754
3-heptyl-4-(5-heptylpyrimidin-2-yl)benzenethiol
CID 135674976
[4-(5-decylpyrimidin-2-yl)-2,3-difluorophenyl] 5-pentylfuran-2-carboxylate
CID 22134230
1-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine (CID 70027609) is 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(/C(F)=C(/F)CCCCCCC)c(F)c2F)nc1.
What is the InChIKey of 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine?
The InChIKey is JRWMRPBORZJTNV-QPLCGJKRSA-N. The full InChI is InChI=1S/C29H40F4N2/c1-3-5-7-9-10-11-13-14-16-22-20-34-29(35-21-22)24-19-18-23(27(32)28(24)33)26(31)25(30)17-15-12-8-6-4-2/h18-21H,3-17H2,1-2H3/b26-25-.
What are the key properties of 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine?
5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine has a molecular weight of 492.65 g/mol, XLogP of 10.07, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-[(Z)-1,2-difluoronon-1-enyl]-2,3-difluorophenyl]pyrimidine is sourced from PubChem (CID 70027609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).